butachlor_CONF298_gas

Title:	butachlor_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368877
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
butachlor_CONF298_gas
Cl	-2.627304	2.313466	0.768275
O	2.125555	-0.629174	-0.375882
O	0.756718	2.145347	1.411874
N	0.057888	0.460915	0.058829
C	-0.917024	-0.528384	-0.264235
C	-1.000871	-1.697217	0.501289
C	-1.732989	-0.326096	-1.387203
C	-0.117734	-1.965112	1.694961
C	-1.601252	0.905859	-2.248023
C	1.293389	0.431351	-0.710219
C	-1.936944	-2.658535	0.132100
C	-2.651479	-1.314666	-1.717396
C	4.293899	0.325619	0.239227
C	3.032199	-0.395152	0.686495
C	-2.755490	-2.471274	-0.964891
C	-0.104658	1.367414	1.067636
C	5.089686	-0.426327	-0.820179
C	-0.885437	-2.301513	2.971267
C	-2.906400	1.415222	-2.845546
C	-1.461496	1.389855	1.756860
C	6.357865	0.309240	-1.229535
H	0.537108	-1.119000	1.891140
H	0.550835	-2.793672	1.446532
H	-0.898717	0.691379	-3.061132
H	-1.149257	1.711064	-1.670543
H	1.777170	1.404593	-0.601369
H	1.026987	0.291843	-1.758251
H	-2.016285	-3.573443	0.705995
H	-3.296797	-1.183393	-2.575372
H	4.916387	0.480152	1.126789
H	4.045322	1.330079	-0.119996
H	3.291651	-1.381889	1.079037
H	2.558630	0.162444	1.501877
H	-3.474967	-3.231335	-1.240165
H	5.349920	-1.418167	-0.437652
H	4.463280	-0.598010	-1.697773
H	-0.195725	-2.465183	3.799155
H	-1.487264	-3.203724	2.867986
H	-1.559716	-1.494437	3.260559
H	-3.334843	0.725548	-3.572308
H	-2.735994	2.357815	-3.364963
H	-3.649793	1.590857	-2.068785
H	-1.886930	0.404184	1.925333
H	-1.350236	1.910106	2.704349
H	7.020846	0.464308	-0.376829
H	6.130642	1.291046	-1.647740
H	6.916348	-0.246269	-1.982971

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.785908
O2	C14	1.416127
O2	C10	1.388883
O3	C16	1.210640
N4	C16	1.365962
N4	C10	1.455600
N4	C5	1.426021
C5	C7	1.402775
C5	C6	1.399724
C6	C11	1.391641
C6	C8	1.508825
C7	C9	1.508668
C7	C12	1.389216
C8	H23	1.093258
C8	H22	1.087754
C8	C18	1.526922
C9	H24	1.095766
C9	C19	1.523120
C9	H25	1.089100
C10	H27	1.090323
C10	H26	1.092288
C11	H28	1.082916
C11	C15	1.381475
C12	C15	1.383772
C12	H29	1.081569
C13	H31	1.095341
C13	H30	1.095052
C13	C14	1.520344
C13	C17	1.523496
C14	H33	1.095458
C14	H32	1.093185
C15	H34	1.082181
C16	C20	1.522019
C17	H35	1.094438
C17	H36	1.091802
C17	C21	1.522140
C18	H37	1.089903
C18	H38	1.089425
C18	H39	1.090740
C19	H42	1.089421
C19	H41	1.089639
C19	H40	1.089677
C20	H44	1.086635
C20	H43	1.086704
C21	H46	1.091086
C21	H45	1.091191
C21	H47	1.090027

Total SCF energy

	Value	Units
Total Energy	-1328.97502187	Eh
Nuclear Repulsion	1960.82937045	Eh
Electronic Energy	-3289.80439233	Eh
One Electron Energy	-5712.69504266	Eh
Two Electron Energy	2422.89065033	Eh
Potential Energy	-2653.27938697	Eh
Kinetic Energy	1324.30436509	Eh
Virial Ratio	2.00352688
Dispersion correction	-0.026484021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.82535	-23.95865	-0.13330
y	-11.18208	10.21476	-0.96733
z	-4.86972	4.76626	-0.10347
μ [Debye]			2.49588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97502187	Eh
Final Single Point Energy	-1329.00150589
Nuclear Repulsion	1960.82937045	Eh
Dispersion correction	-0.026484021	Eh

Report data

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